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Ta2ReNi2

Alexandria ALEX

Alex-ID: agm012137016 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2ReNi2
Alex-ID
agm012137016
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
72.87
ų
Cell a
7.4901
Å
Cell b
7.4901
Å
Cell c
7.4901
Å
α angle
155.38
°
β angle
155.38
°
γ angle
35.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ReNi2
Ta
2.00 · 40.0%
Re
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-49.4815
eV
Raw total energy
-49.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Ta5Re3 TaRe TaNi3

Computed at

2025-04-16 16:49:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012137016).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012137016
data_agm012137016
_cell_length_a     7.49007
_cell_length_b     7.49007
_cell_length_c     7.49007
_cell_angle_alpha  155.37623
_cell_angle_beta   155.37623
_cell_angle_gamma  35.10229
_cell_volume       72.86571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.61243 0.61243 0.00000 1.00000
  Ta2 Ta 0.38757 0.38757 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.79590 0.79590 0.00000 1.00000
  Ni2 Ni 0.20410 0.20410 0.00000 1.00000
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